The ABINIT Users Mailing List ( CLOSED )

[Marc Torrent <marc.torrent@cea.fr>]

Hi Masayoshi and Matthieu,

You called for a PAW developper; here am I...

I did a diff on abinit-5.2.4/src/03nonlocal and 
abinit-5.3.4/src/13nonlocal directories and didn't see anything changed 
for nonlop routine (and children), when it uses Legendre polynomials 
(which the case for Masayoshi tests because he uses norm-conserving 
pseudopotentials).
Of course spherical harmonics version of nonlop has changed but it is 
not called AT ALL in that case; and, it has been improved for speed (at 
least on our machines).
The only interaction between nonlop_pl and nonlop_ylm is the driver 
"nonlop" which has, in v5.3.x, new arguments (like <p_i|cnk> projected 
scalars) but the later are not transmitted to nonlop_pl. Could it be 
possible that a memory problem occurs ? I don't think so because these 
<p_i|cnk> are zero-dimensioned in norm-conserving case.

Masayoshi, could you perform following tests ?:
- put useylm=1 in your input and see if Ylm version of nonlop has the 
same behaviour as Legendre polynomials one.
- try to follow the changes by testing v5.2.3, v5.2.4, v5.3.0, v5.3.2 
and v5.3.4...

This could help us to track the problem...


Cheers,
Marc


Matthieu Verstraete a écrit :
> This is horrendous! An order of magnitude slower!!!?
>
> I trust mikami-san that your compilation options were the same, and 
> linking to the same libs, same compiler version etc??? Has anyone else 
> reproduced this on other machines?
>
> The main changes to nonlop were probably paw related. Are you using 
> this, and do the PAW developpers have any comment (maybe they haven't 
> touched it at all)?
>
> Matthieu